Hi folks, I received this question today:

The third question is about the fitting templates provided in your software, such as firstshell, mixedshell, three shell, etc. How can I predict which one is good for the fitting? What are the differences among them?

A bit of recent history. The templates are a feature of Artemis that I started working on just prior to last month's EXAFS course at NSLS. The concept seemed to be working pretty well for copper metal ($ironic_mode=1), so I decided to put the templates in the official release. The thing that the templates have been most useful for so far is to point out that Artemis remains almost completely undocumented. The templates are but one confusing part of the program. Once a user gets confused, there is no place (other than, of course, this mailing list) for the user to turn for information. Sigh. Let me start by explaining what the templates are not: They are not intended to be a complete description of any fit to any data set. That is, you cannot expect to choose an item from the Templates menu, click the big green fit button, and be ready to publish. The templates are intended to help you start a new fitting project by filling in many of the little entry boxes scattered throughout the program with reasonable first guesses for interesting parameters. Another way to say this is that the templates will hopefully help save you from having to do a certain amount of really tedious typing. As an example, the template called "firstshell" makes a non-stupid guess about what kinds of parameters you might want for a fit to the first shell of your data. You will almost certainly have to edit the guess/set/def parameters as well as the path parameters to get a fit to your data that is statistically valid and physically reasonable. Some of the templates ("threeshell" for example) do nothing at all at this time. So, to answer the questions directly:

How can I predict which one is good for the fitting?

In a sense, none of them are. However, if you want to do a fit to the first shell, the "firstshell" template may be helpful. If you want to do a fit for which the correlated Debye model is valid, the "debye" template may be helpful.

What are the differences among them?

Their names tend to explain the kind of situation in which they might be helpful. Let me end by saying my main point one more time in different language: Templates are the *starting points* for fits. Use them in that sense. They are NOT complete fitting models. Do not use them as such. Hope that helps, B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/